2019
DOI: 10.1063/1.5054765
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Tuning the electronic and magnetic properties of metal-doped phenanthrene by codoping method

Abstract: By first principles method, we have determined the geometric configuration of K/Ba-codoped phenanthrene based on the formation energy calculations, and systematically investigated its electronic and magnetic properties. There are two bands crossing Fermi energy which mainly result from the LUMO+1 orbitals of two phenanthrene molecules in a unit cell, and the cylinder-like Fermi surface along the Γ -Z direction reflects the two-dimension character of metallic conduction of K/Ba-codoped phenanthrene. Compared to… Show more

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Cited by 3 publications
(2 citation statements)
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“…When metal dopants enter the molecular crystal, they settle in intralayer holes rather than the region between two layers. The stability of the doped nanomaterial is improved when the π electrons interact with the dopant in a hole (Yan et al, 2019). Co-doping, in general, has led to a decrease in the ionization energy of donors and acceptors, which then leads to an increase in the activation energy, even if the carrier mobility is increased (Zhang et al, 2016).…”
Section: Strategies To Solve the Shortcoming And New Perspectives Of ...mentioning
confidence: 99%
“…When metal dopants enter the molecular crystal, they settle in intralayer holes rather than the region between two layers. The stability of the doped nanomaterial is improved when the π electrons interact with the dopant in a hole (Yan et al, 2019). Co-doping, in general, has led to a decrease in the ionization energy of donors and acceptors, which then leads to an increase in the activation energy, even if the carrier mobility is increased (Zhang et al, 2016).…”
Section: Strategies To Solve the Shortcoming And New Perspectives Of ...mentioning
confidence: 99%
“…[13,14] The TBG reminds us of Cs 3 C 60 and K-doped aromatics, in which the main element is carbon and benzene ring is the basic structural unit, similar to TBG. [15][16][17] What's important is that they are demonstrated to be the strong correlation systems in experiment and exhibit the unconventional superconductivity. [18,19] In K-doped aromaics superconductor, the superconducting transition temperature T c shows a linear relativity to the number of benzene rings.…”
mentioning
confidence: 99%